N-(5-bromo-2-pyridinyl)-3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanamide

C27H27BrClN5O4S — CID 58807273

About N-(5-bromo-2-pyridinyl)-3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanamide

N-(5-bromo-2-pyridinyl)-3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanamide (PubChem CID 58807273) has the molecular formula C27H27BrClN5O4S and a molecular weight of 632.97 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanamide.

Molecular Properties

• Compound Name: N-(5-bromo-2-pyridinyl)-3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanamide
• PubChem CID: 58807273
• Molecular Formula: C27H27BrClN5O4S
• Molecular Weight: 632.97 g/mol
• Exact Mass: 631.07
• IUPAC Name: N-(5-bromo-2-pyridinyl)-3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanamide
• SMILES: COc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(Cl)cc23)CCC(=O)Nc2ccc(Br)cn2)cc1
• InChI: InChI=1S/C27H27BrClN5O4S/c1-18-15-25(23-16-20(29)4-9-24(23)32-18)30-12-14-34(39(36,37)22-7-5-21(38-2)6-8-22)13-11-27(35)33-26-10-3-19(28)17-31-26/h3-10,15-17H,11-14H2,1-2H3,(H,30,32)(H,31,33,35)
• InChIKey: MZBVZWVOVCTEGA-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.97
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanamide?

The IUPAC name of N-(5-bromo-2-pyridinyl)-3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanamide (CID 58807273) is N-(5-bromo-2-pyridinyl)-3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanamide.

What is the SMILES notation for N-(5-bromo-2-pyridinyl)-3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanamide?

The canonical SMILES for N-(5-bromo-2-pyridinyl)-3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanamide is COc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(Cl)cc23)CCC(=O)Nc2ccc(Br)cn2)cc1.

What is the InChIKey of N-(5-bromo-2-pyridinyl)-3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanamide?

The InChIKey is MZBVZWVOVCTEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrClN5O4S/c1-18-15-25(23-16-20(29)4-9-24(23)32-18)30-12-14-34(39(36,37)22-7-5-21(38-2)6-8-22)13-11-27(35)33-26-10-3-19(28)17-31-26/h3-10,15-17H,11-14H2,1-2H3,(H,30,32)(H,31,33,35).

What are the key properties of N-(5-bromo-2-pyridinyl)-3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanamide?

N-(5-bromo-2-pyridinyl)-3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanamide has a molecular weight of 632.97 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-2-pyridinyl)-3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 58807273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).